Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C1K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H23NO4/c14-6-8-9(11(16)12(17)10(8)15)13-7-4-2-1-3-5-7/h7-17H,1-6H2/t8-,9+,10+,11-,12-/m0/s1
2 InChIKey InChI 1.03 ODXSPHZWZNYGJU-KNZXXDILSA-N
3 SMILES ACDLabs 12.01 OC2C(NC1CCCCC1)C(C(O)C2O)CO
4 SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1NC2CCCCC2
5 SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)NC2C(C(C(C2O)O)O)CO
6 Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2CCCCC2
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO